(6R,11S)-2-methyl-2-azaspiro[5.5]undecan-11-ol

Details

• Internal ID: c5a910fc-3abc-4bc7-832b-e790bbcf8977
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: (6R,11S)-2-methyl-2-azaspiro[5.5]undecan-11-ol
• SMILES (Canonical): CN1CCCC2(C1)CCCCC2O
• SMILES (Isomeric): CN1CCC[C@@]2(C1)CCCC[C@@H]2O
• InChI: InChI=1S/C11H21NO/c1-12-8-4-7-11(9-12)6-3-2-5-10(11)13/h10,13H,2-9H2,1H3/t10-,11+/m0/s1
• InChI Key: BXXHMTANXSCKLP-WDEREUQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO
• Molecular Weight: 183.29 g/mol
• Exact Mass: 183.162314293 g/mol
• Topological Polar Surface Area (TPSA): 23.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9537	95.37%
Caco-2	+	0.8518	85.18%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.7319	73.19%
OATP2B1 inhibitior	-	0.8456	84.56%
OATP1B1 inhibitior	+	0.9623	96.23%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.7500	75.00%
BSEP inhibitior	-	0.9115	91.15%
P-glycoprotein inhibitior	-	0.9810	98.10%
P-glycoprotein substrate	-	0.8703	87.03%
CYP3A4 substrate	+	0.5090	50.90%
CYP2C9 substrate	-	0.8156	81.56%
CYP2D6 substrate	+	0.5395	53.95%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.9219	92.19%
CYP2C19 inhibition	-	0.9669	96.69%
CYP2D6 inhibition	-	0.6189	61.89%
CYP1A2 inhibition	-	0.9583	95.83%
CYP2C8 inhibition	-	0.9815	98.15%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6233	62.33%
Eye corrosion	-	0.9582	95.82%
Eye irritation	+	0.7994	79.94%
Skin irritation	+	0.5591	55.91%
Skin corrosion	+	0.5791	57.91%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6068	60.68%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5605	56.05%
skin sensitisation	-	0.8128	81.28%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7817	78.17%
Acute Oral Toxicity (c)	III	0.6934	69.34%
Estrogen receptor binding	-	0.9030	90.30%
Androgen receptor binding	-	0.8268	82.68%
Thyroid receptor binding	-	0.7286	72.86%
Glucocorticoid receptor binding	-	0.8629	86.29%
Aromatase binding	-	0.8733	87.33%
PPAR gamma	-	0.8578	85.78%
Honey bee toxicity	-	0.9516	95.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.9109	91.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.22%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL238	Q01959	Dopamine transporter	93.23%	95.88%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL233	P35372	Mu opioid receptor	91.54%	97.93%
CHEMBL204	P00734	Thrombin	91.03%	96.01%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	89.58%	90.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.82%	93.04%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.98%	91.03%
CHEMBL237	P41145	Kappa opioid receptor	86.71%	98.10%
CHEMBL3012	Q13946	Phosphodiesterase 7A	86.41%	99.29%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.97%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.95%	95.89%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.21%	98.99%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.04%	98.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.38%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.19%	97.50%

Plants that contains it

• Nitraria sibirica

Cross-Links

• PubChem: 21668216
• LOTUS: LTS0129173
• wikiData: Q104948793